MMsINC Database Search


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MMsINC code: MMs03369955

Type: Neutral
Formula: C₁₀H₁₀Cl₂F₃NO

SMILES:

Clc1cc(Cl)ccc1CNCC(O)C(F)(F)F

InChI:

InChI=1/C10H10Cl2F3NO/c11-7-2-1-6(8(12)3-7)4-16-5-9(17)10(13,14)15/h1-3,9,16-17H,4-5H2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9308 kcal/mol

Physical Properties
Molecular Weight: 288.096 g/mol	logS: -3.47441	SlogP: 3.6925	Reactive groups: 0

Topological Properties
Globularity: 0.0788933	Sterimol/B1: 2.48968	Sterimol/B2: 3.27386	Sterimol/B3: 3.44444
Sterimol/B4: 5.82778	Sterimol/L: 14.7727

Surface and Volume Properties
Accessible surface: 456.579	Positive charged surface: 170.809	Negative charged surface: 285.77	Volume: 221.625
Hydrophobic surface: 299.35	Hydrophilic surface: 157.229

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs03369956
PUBCHEM-ZINC05749451